CID 200344

4-piperidinocyclohexyl benzoate

Structural Information

Molecular Formula

C₁₈H₂₅NO₂

SMILES

C1CCN(CC1)C2CCC(CC2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C18H25NO2/c20-18(15-7-3-1-4-8-15)21-17-11-9-16(10-12-17)19-13-5-2-6-14-19/h1,3-4,7-8,16-17H,2,5-6,9-14H2

InChIKey

XWJXAKXWAGKBPG-UHFFFAOYSA-N

Compound name

(4-piperidin-1-ylcyclohexyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.18854 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.195816	170.3
[M+Na]+	310.177758	171.0
[M-H]-	286.181264	176.1
[M+NH4]+	305.222363	183.0
[M+K]+	326.151698	167.6
[M+H-H2O]+	270.185800	160.2
[M+HCOO]-	332.186741	184.2
[M+CH3COO]-	346.202391	199.3
[M+Na-2H]-	308.163206	170.6
[M]+	287.18799142	161.6
[M]-	287.18908858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.